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Title: Materials Data on Se2Br3N by Materials Project

Abstract

NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.

Authors:
Publication Date:
Other Number(s):
mp-29123
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Se2Br3N; Br-N-Se
OSTI Identifier:
1203260
DOI:
https://doi.org/10.17188/1203260

Citation Formats

The Materials Project. Materials Data on Se2Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203260.
The Materials Project. Materials Data on Se2Br3N by Materials Project. United States. doi:https://doi.org/10.17188/1203260
The Materials Project. 2020. "Materials Data on Se2Br3N by Materials Project". United States. doi:https://doi.org/10.17188/1203260. https://www.osti.gov/servlets/purl/1203260. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1203260,
title = {Materials Data on Se2Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1203260},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}